fit

Use FEgrow for MCS docking, with TIES for the MCS.

Functions:

• load_conformers –

  Load the SDF as one mol with many conformers

load_conformers

load_conformers(sdf) -> Mol

Load the SDF as one mol with many conformers

Source code in ties/utils/fit.py

def load_conformers(sdf) -> Chem.Mol:
    """
    Load the SDF as one mol with many conformers
    """
    mol = None
    for conf in Chem.SDMolSupplier(sdf, removeHs=False):
        if mol is None:
            mol = conf

        mol.AddConformer(conf.GetConformer(), assignId=True)

    return mol